21914136
  -OEChem-04242411283D

 22 23  0     1  0  0  0  0  0999 V2000
    4.2492    0.9657   -0.5766 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -0.4792   -1.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.1507    0.7257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    0.7515   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8678    0.0701    0.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8798    1.2616    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.5867    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239   -0.7980    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    1.1563    0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    0.0704   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2868   -1.6490    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.3039   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -1.0893   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.0972    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    1.7120    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    2.0281   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -2.0756    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    2.2350    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -2.7266    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -1.7511   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    1.2088    0.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6501    0.8238   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21914136

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.57
11 -0.15
12 0.18
13 -0.15
17 0.4
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.37
3 -0.87
4 -0.8
5 0.43
6 0.14
7 -0.14
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 6 7 8 rings
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
014E621800000001

> <PUBCHEM_MMFF94_ENERGY>
43.3049

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.536

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18334862705569183375
11401426 45 18272083912007472360
11471102 20 18409165480870918549
11543360 7 16200158746134203408
11769659 78 14332860257252501116
12138202 97 17895474833690331082
12251169 10 7781513711380635312
12897270 3 18341895203262242328
12932764 1 17632857507834831257
13380535 76 18408608071794788754
13581323 91 13912327888597372513
14576447 43 18058998605520378319
14911166 2 18412550929039593604
14943859 89 16515401880358473121
14993402 34 17561083613645865932
15219456 202 18113627784663719531
15775835 57 18412826888792908757
16945 1 18412832399541813642
17844478 74 17894922810629284033
18186145 218 18113898208831976247
200 152 17989204841536155660
20201158 50 18409451379695605666
20281407 28 12823296809841595748
20645477 70 18340207379947135271
20871999 31 17988632030696493439
21119208 17 17775004587313929325
21293036 1 18410012160479461380
21499 59 18335986453955886606
21501502 16 18196376922665075112
228727 97 18059863847977437872
23402539 116 18114453526612707932
23402655 69 18340482279766557781
23552423 10 18196094335033449850
23559900 14 18270689783452237756
25 1 18333729104696275621
2748010 2 17908429395984993408
353137 74 18335417920202355441
4047638 21 17676490523018769869
528886 8 18410011048156791546
63268167 104 18411420583403652376
8030462 33 18272377451257147792

> <PUBCHEM_SHAPE_MULTIPOLES>
253.57
6.01
1.45
0.92
0.46
0.25
0.15
-1.68
1.85
0.6
-0.13
-0.45
0.02
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.409

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$